Gaussian 09 GINC-KIMIK2100 CBGUSER 000136777 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.08500000000001 0 1 AuxInfo=1/0/N:9,4,5,6,7,8,2,3,1/E:(2,3,4)/CRV:1.2,6.2/rA:23OCCCCCCC2C2HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3993.inp" -scrdir="/scratch/" chk=000136777.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 3 22 3 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 9 23 1.4355 0.9717 1.5774 1.5473 1.544 1.5493 1.5377 1.482 1.095 1.0954 1.0966 1.0948 1.0946 1.0965 1.0946 1.0942 1.0969 1.0944 1.0944 1.0979 1.2009 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 3 3 3 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 4 5 6 5 6 6 2 7 8 7 8 8 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 108.6994 111.0114 112.2698 110.8092 107.735 106.7005 108.0855 108.0013 106.7704 108.0419 113.6528 111.652 108.4694 111.8276 111.5961 111.0657 107.9182 106.9701 107.2211 111.9122 111.6543 110.909 108.0538 107.0953 106.9693 112.1024 111.9124 110.6834 108.3792 106.8877 106.5936 112.1815 112.3688 110.3855 108.7963 105.4832 107.2829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 3 8 3 8 8 9 8 9 9 23 9 23 10 10 10 10 -1 -1 -2 -2 180.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9761 179.4959 179.9784 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 22 22 22 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 7 8 1 7 8 1 7 8 1 7 8 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 -76.7702 45.8118 162.3082 -58.6519 -176.9159 59.9925 -179.3094 62.4266 -60.665 59.7264 -58.5375 178.3708 -62.9053 58.0914 177.6748 60.3968 -178.6064 -59.023 176.2604 -62.7428 56.8406 59.5211 -61.7513 179.0501 -63.0098 175.7178 56.5192 -177.9599 60.7676 -58.431 -58.6151 63.4019 -177.8545 62.3482 -175.6348 -56.8912 177.9769 -60.0061 58.7375 -58.3225 178.7173 59.0042 60.6479 -62.3123 177.9746 -174.5342 62.5056 -57.2075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3349 LenP2D= 12223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.07D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00229 0.00237 0.00270 0.00777 0.00988 0.02819 0.03152 0.04485 0.04655 0.05094 0.05171 0.05285 0.05344 0.05465 0.05534 0.05582 0.05598 0.05650 0.06332 0.06666 0.07137 0.08201 0.11113 0.13615 0.14822 0.15042 0.15531 0.15963 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16024 0.16129 0.16200 0.16518 0.19157 0.21911 0.24710 0.27694 0.27934 0.28489 0.29811 0.33611 0.33947 0.34050 0.34064 0.34138 0.34234 0.34248 0.34281 0.34291 0.34318 0.34365 0.34488 0.34675 0.35263 0.37877 0.52257 1.04698 RFO step: Lambda=-1.00932319D-07. 1 2 3 0.00092548 0.00000181 0.00000000 0.00000181 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.82511 1.87504 3.01110 2.93271 2.93178 2.93417 2.93463 2.79948 2.08681 2.08622 2.08997 2.08829 2.08895 2.08952 2.09003 2.08925 2.08843 2.08909 2.08314 2.08433 2.32727 2.03033 1.87260 1.90089 1.92678 1.92294 1.90982 1.89391 1.90912 1.90925 1.89460 1.83428 1.98753 1.93578 1.89571 1.94083 1.92889 1.92128 1.88485 1.88786 1.89893 1.94026 1.95716 1.91256 1.89248 1.88147 1.87730 1.94779 1.96717 1.90798 1.90044 1.86728 1.86888 1.93923 1.94854 1.90203 1.89051 1.89397 1.88814 3.17243 3.13512 3.11245 3.15951 -1.33937 0.83889 2.86450 -1.06143 3.09860 0.95396 3.12452 1.00137 -1.14328 1.01400 -1.10915 3.02939 -1.16432 0.92885 3.02693 0.94336 3.03654 -1.14857 3.02536 -1.16465 0.93343 0.93641 -1.18541 3.01437 -1.15545 3.00592 0.92251 3.05515 0.93333 -1.15008 -1.11399 1.03096 3.10709 0.96569 3.11065 -1.09641 3.04813 -1.09010 0.98603 -1.12795 3.04267 0.95810 1.00330 -1.10926 3.08935 -3.11348 1.05714 -1.02743 -0.00010 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00005 0.00004 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 -0.00005 -0.00013 0.00003 0.00004 0.00009 0.00000 -0.00004 0.00002 0.00005 0.00005 0.00004 0.00003 0.00000 0.00000 0.00008 0.00000 0.00005 0.00000 0.00008 0.00009 0.00002 0.00007 0.00010 0.00010 0.00004 -0.00002 -0.00014 -0.00008 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00011 0.00000 0.00000 0.00003 -0.00004 -0.00012 0.00005 -0.00005 0.00001 -0.00001 -0.00004 0.00004 -0.00006 0.00012 -0.00004 -0.00004 0.00010 -0.00008 0.00011 0.00007 0.00004 0.00001 -0.00016 -0.00008 -0.00010 0.00002 -0.00013 -0.00005 0.00087 0.00089 0.00086 0.00048 0.00045 0.00047 0.00038 0.00035 0.00037 0.00040 0.00036 0.00038 -0.00007 0.00005 -0.00010 0.00010 0.00022 0.00008 -0.00009 0.00003 -0.00012 0.00009 0.00010 0.00008 -0.00008 -0.00007 -0.00010 0.00015 0.00016 0.00013 -0.00077 -0.00078 -0.00083 -0.00070 -0.00072 -0.00077 -0.00086 -0.00087 -0.00093 0.00009 -0.00005 -0.00001 0.00011 -0.00003 0.00001 0.00012 -0.00002 0.00002 -0.00025 0.00010 -0.00020 -0.00002 -0.00001 0.00005 -0.00001 0.00018 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00008 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00003 0.00006 -0.00018 0.00010 -0.00002 0.00002 0.00019 -0.00007 0.00008 -0.00009 -0.00006 -0.00005 -0.00012 0.00008 -0.00002 -0.00009 0.00008 0.00008 -0.00008 0.00012 -0.00016 -0.00005 0.00011 0.00007 0.00011 -0.00012 -0.00013 -0.00002 0.00005 0.00012 -0.00015 0.00007 -0.00008 0.00009 -0.00003 0.00011 0.00051 -0.00021 0.00009 -0.00009 0.00390 0.00387 0.00383 -0.00039 -0.00039 -0.00022 -0.00057 -0.00056 -0.00039 -0.00051 -0.00051 -0.00034 0.00002 -0.00012 0.00001 0.00017 0.00002 0.00016 0.00024 0.00009 0.00023 -0.00073 -0.00070 -0.00075 -0.00086 -0.00083 -0.00088 -0.00091 -0.00087 -0.00093 -0.00052 -0.00055 -0.00056 -0.00061 -0.00064 -0.00065 -0.00049 -0.00052 -0.00054 -0.00040 -0.00046 -0.00058 -0.00026 -0.00032 -0.00044 -0.00043 -0.00049 -0.00061 -0.00033 0.00005 -0.00033 0.00001 0.00004 0.00014 -0.00002 0.00014 0.00000 0.00006 0.00008 0.00004 0.00002 0.00000 0.00008 0.00008 -0.00001 0.00007 0.00003 0.00005 0.00008 0.00004 0.00005 0.00013 0.00016 -0.00015 0.00007 -0.00016 -0.00006 0.00019 -0.00005 0.00006 -0.00008 -0.00003 -0.00008 -0.00001 0.00008 -0.00002 -0.00006 0.00004 -0.00004 -0.00003 0.00008 -0.00015 -0.00006 0.00007 0.00010 0.00005 0.00000 -0.00017 -0.00006 0.00015 0.00003 -0.00004 0.00013 -0.00005 0.00010 -0.00019 0.00003 0.00041 -0.00019 -0.00004 -0.00014 0.00477 0.00477 0.00468 0.00009 0.00006 0.00025 -0.00018 -0.00021 -0.00002 -0.00012 -0.00014 0.00005 -0.00005 -0.00008 -0.00009 0.00027 0.00024 0.00024 0.00015 0.00012 0.00011 -0.00064 -0.00060 -0.00068 -0.00095 -0.00090 -0.00098 -0.00076 -0.00072 -0.00079 -0.00128 -0.00132 -0.00140 -0.00131 -0.00135 -0.00142 -0.00135 -0.00139 -0.00147 -0.00031 -0.00051 -0.00060 -0.00015 -0.00035 -0.00044 -0.00031 -0.00051 -0.00060 2.82478 1.87508 3.01077 2.93272 2.93182 2.93431 2.93462 2.79962 2.08680 2.08628 2.09005 2.08833 2.08897 2.08952 2.09012 2.08932 2.08842 2.08916 2.08317 2.08437 2.32735 2.03037 1.87265 1.90101 1.92695 1.92279 1.90989 1.89375 1.90906 1.90944 1.89455 1.83434 1.98745 1.93575 1.89563 1.94082 1.92897 1.92126 1.88479 1.88790 1.89889 1.94023 1.95724 1.91241 1.89242 1.88154 1.87741 1.94784 1.96717 1.90781 1.90039 1.86744 1.86892 1.93920 1.94867 1.90198 1.89062 1.89378 1.88817 3.17283 3.13493 3.11241 3.15938 -1.33459 0.84366 2.86918 -1.06134 3.09866 0.95421 3.12434 1.00115 -1.14330 1.01389 -1.10930 3.02943 -1.16437 0.92877 3.02685 0.94363 3.03678 -1.14833 3.02551 -1.16453 0.93355 0.93577 -1.18601 3.01370 -1.15640 3.00501 0.92153 3.05439 0.93261 -1.15087 -1.11528 1.02964 3.10569 0.96438 3.10930 -1.09784 3.04678 -1.09149 0.98456 -1.12826 3.04216 0.95750 1.00315 -1.10961 3.08891 -3.11379 1.05663 -1.02803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000017 0.005513 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.476598e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 3 22 3 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 9 23 1.495 0.9922 1.5934 1.5519 1.5514 1.5527 1.5529 1.4814 1.1043 1.104 1.106 1.1051 1.1054 1.1057 1.106 1.1056 1.1051 1.1055 1.1024 1.103 1.2315 1.0744 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 3 3 3 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 4 5 6 5 6 6 2 7 8 7 8 8 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 107.292 108.9128 110.3966 110.1765 109.4247 108.5131 109.3847 109.3921 108.5525 105.0966 113.8772 110.9123 108.6163 111.2011 110.5173 110.0812 107.9937 108.1664 108.8007 111.1687 112.1372 109.5817 108.431 107.8006 107.5615 111.6003 112.7105 109.3189 108.8874 106.9875 107.0792 111.11 111.6431 108.978 108.3185 108.5162 108.1825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 3 8 3 8 9 8 9 23 9 10 10 10 -1 -1 -2 181.7666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6289 178.3301 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 22 22 22 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 1 2 2 2 8 8 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 7 8 1 7 8 1 7 8 1 7 8 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 -76.74 48.0648 164.1238 -60.8153 177.5369 54.6576 179.0219 57.374 -65.5052 58.0981 -63.5497 173.571 -66.7108 53.2193 173.4304 54.0506 173.9807 -65.8082 173.3406 -66.7293 53.4818 53.6523 -67.919 172.7108 -66.2024 172.2263 52.8561 175.047 53.4757 -65.8945 -63.8271 59.0698 178.023 55.3301 178.2271 -62.8198 174.6452 -62.4579 56.4953 -64.6269 174.3319 54.8949 57.4851 -63.5561 177.0069 -178.3892 60.5696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,4,5,6,7,8,2,3,1/E:(2,3,4)/CRV:1.2,6.2/rA:23OCCCCCCC2C2HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438885 0.000000 1.435479 1.577361 0.000000 2.921104 1.547256 2.575311 0.000000 3.820747 1.543989 2.591885 2.496662 0.000000 2.929129 1.549329 2.573883 2.484388 2.503904 0.000000 2.387277 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3.424530 2.802500 1.105498 3.435834 4.555301 4.865407 4.507986 5.005069 3.966802 2.994210 4.335806 3.173753 2.166447 3.782630 0.000000 3.446578 2.937093 2.211238 4.324196 2.795839 3.602053 1.102352 2.742969 3.581389 4.497727 4.812265 5.075830 2.890251 2.309334 3.856047 4.277344 3.206975 4.418904 1.789789 0.000000 2.663751 3.575248 2.177671 4.735882 4.102775 4.109095 1.102979 2.689009 3.529385 4.953667 4.827169 5.674080 4.187164 3.877878 5.178181 4.351579 3.789987 5.148911 1.792526 1.786212 0.000000 0.992227 2.807311 2.025172 3.482434 4.183982 2.724303 2.533284 3.206841 4.339864 4.156397 3.061216 4.291092 4.677034 4.380506 4.943504 2.252394 2.893512 3.779765 2.420854 3.589474 2.766138 0.000000 4.433152 4.615090 3.786720 4.571071 4.742518 6.093396 4.501879 2.305862 1.074402 3.781364 4.812027 5.517648 3.912053 5.305335 5.532384 6.410883 6.501326 6.780765 5.574778 4.472955 4.419484 5.360177 0.000000 1.9509517 1.3928747 1.2461586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3348 LenP2D= 12197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.14D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.580625363692 -387.667613050168 -0.086987686476 -387.848748274600 -0.181135224432 -387.852936115650 -0.004187841051 -387.856082895213 -0.003146779562 -387.857438844817 -0.001355949604 -387.857481989883 -0.000043145066 -387.857482976538 -0.000000986655 -387.857461274156 0.000021702382 -387.857461601847 -0.000000327691 -387.857461595305 0.000000006542 -387.857461611784 -0.000000016479 -387.857461612369 -0.000000000585 -387.857461612481 -0.000000000113 -387.857461612516 -0.000000000034 -387.857461612518 -0.000000000002 -387.857461613 16 3.862059549301e+02 -1.857216148732e+03 6.058089471007e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25713300. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73441538e-01 -2.29837193e-01 -6.20029998e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016330726 0.000499528 0.031798575 0.013839291 0.012370011 -0.001732958 0.002401686 0.006618039 -0.016212458 -0.004698947 -0.001003026 0.002892378 -0.002862345 -0.002489530 -0.001671177 -0.003377701 -0.002265563 -0.003229297 -0.005137263 -0.002155058 -0.009765359 0.052943558 -0.033624035 0.005911419 -0.045695925 0.031600670 -0.002478468 -0.006248833 0.003111924 -0.000413526 -0.002158966 -0.003988261 0.004462082 0.005949112 0.001909119 -0.003043136 -0.006197948 0.003181275 0.000185893 -0.000096999 -0.003986139 -0.006582066 0.005327610 0.002379086 0.001976103 0.000445292 -0.003606837 0.006926623 0.000836173 -0.005213564 -0.005863816 0.002475711 0.004518744 0.000412111 0.008792799 -0.001736981 -0.000093570 0.000916454 0.001770292 -0.005332617 -0.005421231 0.001071487 0.002448750 0.009888271 -0.012534808 -0.000430136 -0.005589075 0.003573625 -0.000165351 0.052943558 0.012088710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -387.864237027893 -387.864341675801 -0.000104647908 -387.864340940090 0.000000735712 -387.864342079788 -0.000001139699 -387.864457047144 -0.000114967355 -387.864457085880 -0.000000038736 -387.864457164265 -0.000000078385 -387.864457421501 -0.000000257236 -387.864457432830 -0.000000011329 -387.864457433196 -0.000000000366 -387.864457433230 -0.000000000034 -387.864457433232 -0.000000000002 -387.864457433 12 3.857380859709e+02 -1.848743330377e+03 6.018853012997e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25712852. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758936 -9.982209 -9.920032 -9.908792 -9.901731 -9.895668 -9.888359 -9.882012 -9.870822 -0.927895 -0.750340 -0.696385 -0.657970 -0.619539 -0.611480 -0.582343 -0.503723 -0.470219 -0.438467 -0.426121 -0.407368 -0.387685 -0.382723 -0.354024 -0.349381 -0.335372 -0.330628 -0.316876 -0.305603 -0.289858 -0.284919 -0.271642 -0.242618 -0.238536 -0.217240 -0.007972 0.009841 0.049062 0.087670 0.095502 0.108540 0.110761 0.111681 0.118641 0.127300 0.135906 0.143760 0.155826 0.163648 0.173981 0.181763 0.183075 0.194419 0.202219 0.205395 0.215446 0.221879 0.238931 0.261159 0.266045 0.279752 0.294630 0.299774 0.319443 0.325956 0.348104 0.361626 0.367893 0.376393 0.386462 0.390628 0.412768 0.422709 0.448416 0.492354 0.504382 0.534900 0.547180 0.559502 0.608904 0.632593 0.660130 0.695794 0.747582 0.836181 0.852902 0.866438 0.909787 0.931383 0.954727 0.973629 0.984737 0.991437 1.056905 1.073409 1.084668 1.090648 1.117524 1.145653 1.164829 1.173316 1.197454 1.212619 1.265015 1.284396 1.302381 1.331246 1.357071 1.735461 22.382136 22.551392 22.605385 22.646174 22.658095 22.661178 22.678515 22.775040 41.542487 29.117813 15.961368 15.960863 15.949870 15.955817 15.955433 15.956272 15.956300 15.956112 2.474026 1.494690 1.582289 1.620332 1.349708 1.370132 1.505200 1.350170 1.441900 1.434874 1.131390 1.212780 1.046231 0.957243 1.139745 1.113348 1.042069 1.118893 1.073679 1.419660 1.429197 1.301795 1.813111 1.246846 1.343688 2.086200 1.546937 1.390419 1.294359 1.112169 1.312987 1.197344 1.387207 1.294794 1.091795 1.261640 1.095669 1.073425 1.122779 1.167081 1.119050 1.109050 0.961054 1.376112 1.237215 1.342988 1.161827 1.455720 1.539843 1.626150 1.289447 1.297949 1.353732 1.191978 1.489882 1.745080 1.496016 1.691522 2.109327 1.840893 1.308711 1.989660 2.328454 2.448095 2.233792 1.772139 2.011833 1.761922 2.057832 2.060483 1.903283 2.128013 2.037792 1.962429 2.195484 2.915106 3.358212 3.070824 3.053196 2.943645 3.094006 3.048564 3.085943 2.997702 2.642627 2.664285 2.707862 2.633673 2.637107 2.678352 2.621380 2.645510 2.816604 2.642115 2.897974 2.926488 3.079309 2.824668 3.288485 5.080747 57.385609 57.399500 57.393822 57.397617 57.400289 57.389986 57.374318 57.442270 105.846391 3.857380859709D+02 PT780.500S 2017-07-10T15:54:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C H H H H H H H H H H H H H H -0.440166 0.272959 0.157893 -0.729275 -0.750699 -0.775337 -0.804323 0.273640 -0.541778 0.234382 0.239929 0.202091 0.241340 0.212962 0.213530 0.211798 0.221983 0.230524 0.215550 0.237141 0.254047 0.338748 0.283063 0.00000 -9.89567 -9.88836 -9.88201 -9.87082 -0.92789 -0.75034 -0.69638 -0.65797 -0.61954 -0.61148 -0.58234 -0.50372 -0.47022 -0.43847 -0.42612 -0.40737 -0.38768 -0.38272 -0.35402 -0.34938 -0.33537 -0.33063 -0.31688 -0.30560 -0.28986 -0.28492 -0.27164 -0.24262 -0.23854 -0.21724 -0.00797 0.00984 0.04906 0.08767 0.09550 0.10854 0.11076 0.11168 0.11864 0.12730 0.13591 0.14376 0.15583 0.16365 0.17398 0.18176 0.18307 0.19442 0.20222 0.20540 0.21545 0.22188 0.23893 0.26116 0.26604 0.27975 0.29463 0.29977 0.31944 0.32596 0.34810 0.36163 0.36789 0.37639 0.38646 0.39063 0.41277 0.42271 0.44842 0.49235 0.50438 0.53490 0.54718 0.55950 0.60890 0.63259 0.66013 0.69579 0.74758 0.83618 0.85290 0.86644 0.90979 0.93138 0.95473 0.97363 0.98474 0.99144 1.05691 1.07341 1.08467 1.09065 1.11752 1.14565 1.16483 1.17332 1.19745 1.21262 1.26501 1.28440 1.30238 1.33125 1.35707 1.73546 22.38214 22.55139 22.60539 22.64617 22.65809 22.66118 22.67851 22.77504 41.54249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75894 -9.98221 -9.92003 -9.90879 -9.90173 -9.89567 -9.88836 -9.88201 -9.87082 -0.92789 -0.75034 -0.69638 -0.65797 -0.61954 -0.61148 -0.58234 -0.50372 -0.47022 -0.43847 -0.42612 -0.40737 -0.38768 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0.04699 -0.73182 -0.28582 -1.21089 1.08507 -0.29676 0.21108 -0.64680 0.03565 1.89399 -1.59153 -0.34218 0.60541 -0.10161 -0.71113 1.76864 -0.72459 0.15457 -0.21681 -1.27613 0.24772 -0.87911 0.19812 -0.02077 -0.18052 -0.32863 -0.38143 -0.15310 -0.25559 -0.08664 0.64060 -0.11994 0.12983 0.30347 -0.82746 -1.55313 0.84655 -3.02340 -0.21711 -0.08316 0.09305 0.05491 0.04065 -0.04670 0.10760 -0.08999 -0.14025 -0.00720 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13241 0.85936 0.94850 0.93430 1.22957 1.09643 1.09408 0.44336 0.32106 0.39345 1.17444 0.81403 0.72821 0.48838 0.82740 0.85021 0.86636 0.02596 -0.03353 -0.02720 1.17453 0.81384 0.74550 0.54722 0.88556 0.84359 0.76625 0.08499 0.01587 -0.01988 1.17425 0.81425 0.72220 0.71685 0.92122 0.89532 0.89098 0.21214 0.19677 0.18114 1.17425 0.81427 0.72213 0.72081 0.92596 0.90507 0.87530 0.24689 0.20616 0.15396 1.17426 0.81426 0.72248 0.71543 0.88285 0.90256 0.91908 0.19240 0.21460 0.22850 1.17423 0.81426 0.72401 0.71914 0.93126 0.89160 0.89250 0.22953 0.20939 0.19061 1.17455 0.81380 0.76307 0.25691 0.89967 0.84200 0.79445 -0.04037 0.06921 0.16533 1.17452 0.81406 0.73978 0.57167 0.91790 0.85635 0.78327 0.19066 0.23855 0.25048 0.51035 0.25776 0.50778 0.24890 0.51111 0.29050 0.50964 0.25159 0.51274 0.27389 0.51020 0.27687 0.51091 0.27232 0.51276 0.27459 0.50984 0.26264 0.51129 0.27960 0.50986 0.24984 0.50739 0.24240 0.48992 0.17442 0.49975 0.21816 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C H H H H H H H H H H H H H H -0.452514 0.285732 0.142514 -0.725131 -0.744797 -0.766421 -0.776539 0.261386 -0.537221 0.231897 0.243316 0.198392 0.238767 0.213372 0.212924 0.216779 0.212644 0.227519 0.209112 0.240307 0.250207 0.335661 0.282096 0.00000 5.81460228e-01 -1.95408277e-01 -6.64065156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4779 -0.4967 -1.6879 2.2978 -53.9922 -52.5317 -60.0546 -4.2164 2.2923 0.8881 1.5340 2.9945 -4.5284 -4.2164 2.2923 0.8881 -34.3583 -9.5081 0.0972 -7.8704 15.0502 1.0447 -1.3899 -1.5717 3.6306 -3.9347 -722.6847 -470.1647 -377.8557 -39.3737 0.8673 -14.0159 -21.1557 9.3197 -7.4523 -188.2231 -206.0215 -145.8789 -0.0510 6.0662 -5.9630 0 -387.8644574 3.47E-9 3.273E-5 1.1404594,2.2263298,-3.3667892,-3.1347531,1.7042882,0.6602714 C01 [X(C8H14O1)] 0.5814602 -0.1954083 -0.6640652 @ -0.000090771 0.000030369 -0.000106485 -0.000051544 0.000032379 -0.000040848 0.000104258 -0.000071012 0.000124611 0.000016757 -0.000003517 -0.000001614 0.000013274 -0.000007761 -0.000028189 0.000010434 -0.000011682 -0.000003408 -0.000033480 0.000005785 -0.000012492 -0.000000852 0.000042042 0.000008991 -0.000022617 0.000005082 0.000009516 0.000002305 -0.000008440 -0.000005066 -0.000001234 0.000007664 0.000008816 0.000019526 0.000006144 -0.000013408 -0.000013285 -0.000011740 -0.000005495 -0.000009117 0.000001382 -0.000008260 0.000001622 -0.000007607 0.000004667 0.000005231 -0.000012661 0.000017303 -0.000017468 -0.000012777 -0.000006434 -0.000009505 0.000012219 -0.000011260 0.000008940 -0.000009120 0.000018716 -0.000009459 -0.000002048 0.000000711 0.000003087 -0.000004508 0.000021869 0.000080369 0.000011258 0.000025397 -0.000006470 0.000008550 0.000002363 112.08500000000001 AuxInfo=1/0/N:9,4,5,6,7,8,2,3,1/E:(2,3,4)/CRV:1.2,6.2/rA:23OCCCCCCC2C2HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000136777 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,4,5,6,7,8,2,3,1/E:(2,3,4)/CRV:1.2,6.2/rA:23OCCCCCCC2C2HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31914.inp" -scrdir="/scratch/" chk=000136777-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000056 0.046359 0.010585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.325385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 473.2555049565 118 272 118 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,4,5,6,7,8,2,3,1/E:(2,3,4)/CRV:1.2,6.2/rA:23OCCCCCCC2C2HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.521067 0.000000 1.494983 1.593404 0.000000 2.974487 1.551925 2.559384 0.000000 3.888863 1.551433 2.582439 2.533152 0.000000 2.972001 1.552695 2.580016 2.519836 2.533156 0.000000 2.474661 2.637001 1.552940 3.970320 3.088193 3.146576 0.000000 2.362880 2.533506 1.481421 2.934561 3.074388 3.887266 2.464760 0.000000 3.434765 3.611273 2.712359 3.724231 3.881544 5.054505 3.508290 1.231538 0.000000 3.444651 2.206237 2.862655 1.104291 2.742134 3.494797 4.291542 2.652286 3.100080 0.000000 2.554455 2.197322 2.739251 1.103979 3.499259 2.819216 4.224565 3.168637 3.969998 1.786457 0.000000 3.939189 2.193232 3.529226 1.105963 2.822217 2.702890 4.809907 3.988463 4.729777 1.790017 1.796914 0.000000 4.179266 2.205985 2.783393 2.840958 1.105076 3.506431 3.340210 2.703314 3.197805 2.602391 3.814722 3.281878 0.000000 4.262651 2.218426 2.914852 3.511554 1.105424 2.752367 2.832040 3.583151 4.432620 3.804226 4.376145 3.794899 1.793207 0.000000 4.696173 2.186193 3.541146 2.707501 1.105724 2.815131 4.138050 4.020605 4.746532 2.960824 3.758167 2.544088 1.786311 1.783870 0.000000 2.667473 2.213245 2.869642 2.741669 3.510062 1.105999 3.575746 4.193184 5.370143 3.796372 2.590781 2.975707 4.380106 3.807937 3.797951 0.000000 3.341773 2.226806 2.847004 3.509743 2.832659 1.105581 2.820700 4.250339 5.445476 4.385885 3.826675 3.750178 3.827191 2.600064 3.248279 1.799220 0.000000 3.989498 2.183480 3.540178 2.768480 2.732232 1.105150 4.134607 4.703346 5.791323 3.749308 3.218500 2.490188 3.776500 3.008370 2.559419 1.777303 1.778019 0.000000 2.776472 2.882832 2.206892 4.313770 3.424530 2.802500 1.105498 3.435835 4.555301 4.865407 4.507987 5.005070 3.966802 2.994210 4.335806 3.173754 2.166448 3.782630 0.000000 3.446577 2.937093 2.211237 4.324196 2.795839 3.602053 1.102352 2.742969 3.581389 4.497727 4.812265 5.075830 2.890251 2.309334 3.856046 4.277345 3.206974 4.418905 1.789789 0.000000 2.663751 3.575248 2.177670 4.735882 4.102775 4.109095 1.102979 2.689009 3.529385 4.953667 4.827169 5.674080 4.187164 3.877879 5.178181 4.351580 3.789987 5.148912 1.792526 1.786211 0.000000 0.992227 2.807310 2.025172 3.482433 4.183982 2.724303 2.533284 3.206841 4.339864 4.156397 3.061215 4.291091 4.677034 4.380506 4.943504 2.252393 2.893512 3.779765 2.420855 3.589474 2.766139 0.000000 4.433152 4.615090 3.786720 4.571070 4.742518 6.093396 4.501879 2.305862 1.074402 3.781364 4.812028 5.517648 3.912053 5.305334 5.532384 6.410883 6.501325 6.780766 5.574778 4.472955 4.419484 5.360176 0.000000 C8H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,4,5,6,7,8,2,3,1/E:(2,3,4)/CRV:1.2,6.2/rA:23OCCCCCCC2C2HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9509518 1.3928748 1.2461588 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3348 LenP2D= 12197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.14D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.601807908544 -387.679917547419 -0.078109638875 -387.852039373032 -0.172121825614 -387.857793864426 -0.005754491394 -387.862278191446 -0.004484327020 -387.864218666242 -0.001940474797 -387.864289863815 -0.000071197573 -387.864290986377 -0.000001122562 -387.864457384541 -0.000166398164 -387.864457815395 -0.000000430854 -387.864457789459 0.000000025937 -387.864457832662 -0.000000043203 -387.864457837567 -0.000000004905 -387.864457838475 -0.000000000908 -387.864457838508 -0.000000000033 -387.864457838516 -0.000000000008 -387.864457839 16 3.857380163552e+02 -1.848743261895e+03 6.018852827447e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25713052. IVT= 62220 IEndB= 62220 NGot= 2818572288 MDV= 2793859338 LenX= 2793859338 LenY= 2793844973 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25716064. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.03D-15 1.39D-09 XBig12= 1.14D+02 4.62D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 4.91D+01 1.68D+00. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 4.89D-01 1.35D-01. 69 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 9.03D-05 1.43D-03. 29 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 8.62D-09 1.15D-05. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 2.40D-13 5.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.113 11.642 86.109 -1.623 0.168 75.473 164.936 33.611 141.805 -2.417 -4.802 120.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT499S 2017-07-10T15:55:50.000+02:00 -18.75893 -9.98221 -9.92004 -9.90879 -9.90173 -9.89567 -9.88837 -9.88201 -9.87083 -0.92789 -0.75034 -0.69638 -0.65797 -0.61954 -0.61148 -0.58234 -0.50372 -0.47022 -0.43847 -0.42612 -0.40737 -0.38769 -0.38272 -0.35402 -0.34938 -0.33537 -0.33063 -0.31688 -0.30560 -0.28986 -0.28492 -0.27164 -0.24262 -0.23853 -0.21724 -0.00797 0.00984 0.04906 0.08766 0.09550 0.10854 0.11076 0.11168 0.11864 0.12730 0.13591 0.14376 0.15583 0.16365 0.17398 0.18177 0.18307 0.19442 0.20222 0.20540 0.21544 0.22188 0.23893 0.26116 0.26604 0.27975 0.29463 0.29977 0.31944 0.32595 0.34810 0.36162 0.36789 0.37639 0.38646 0.39063 0.41276 0.42271 0.44841 0.49236 0.50438 0.53490 0.54716 0.55948 0.60890 0.63258 0.66013 0.69579 0.74758 0.83616 0.85290 0.86644 0.90979 0.93138 0.95472 0.97363 0.98474 0.99144 1.05690 1.07341 1.08467 1.09064 1.11752 1.14566 1.16483 1.17332 1.19745 1.21262 1.26502 1.28439 1.30238 1.33125 1.35707 1.73546 22.38213 22.55139 22.60539 22.64617 22.65809 22.66117 22.67851 22.77504 41.54249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C H H H H H H H H H H H H H H -0.452509 0.285589 0.142502 -0.725075 -0.744725 -0.766388 -0.776525 0.261430 -0.537231 0.231872 0.243320 0.198380 0.238749 0.213362 0.212905 0.216796 0.212641 0.227531 0.209111 0.240305 0.250204 0.335658 0.282097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.116851 0.285589 0.142502 -0.051502 -0.079709 -0.109420 -0.076905 0.261430 -0.255134 0.00000 5.89086954e-01 2.33207719e-01 6.44960742e-01 9.91130366e+01 1.16421452e+01 8.61091241e+01 -1.62342259e+00 1.67966805e-01 7.54731132e+01 -13.8907 -0.0007 -0.0007 -0.0004 11.3500 28.0775 66.0947 137.7934 172.2274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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